The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Roberto Fanelli

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

A series of 53 endochin analogs (4(1-H)-quinolone derivatives) with anti-malarial activity against the clinically relevant multidrug resistant malarial strain TM-90-C2B has been studied. The CORAL (http://www.insilico.eu/ coral) software has been used as a tool to build up the quantitative structure-activity relationships (QSAR) for the anti-malaria activity. The QSAR models were calculated with the representation of the molecular structure by simplified molecular input-line entry system and by the molecular graph of atomic orbitals. The method for splitting data into the sub-training set, the calibration set, the test set, and the validation set is suggested. Three various splits were examined. Statistical quality of models for the validation sets (which are not involved in the building up models) is good. Structural indicators (alerts) for increase and decrease of the anti-malaria activity are defined.

Original languageEnglish
Pages (from-to)1369-1381
Number of pages13
JournalStructural Chemistry
Volume24
Issue number4
DOIs
Publication statusPublished - Aug 2013

Fingerprint

Molecular structure
Monte Carlo method
Monte Carlo methods
molecular structure
Quinolones
Antimalarials
Calibration
Derivatives
entry
education
analogs
computer programs
orbitals

Keywords

  • Anti-malaria activity
  • CORAL software
  • Monte Carlo method
  • QSAR

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method. / Toropov, Andrey A.; Toropova, Alla P.; Benfenati, Emilio; Gini, Giuseppina; Fanelli, Roberto.

In: Structural Chemistry, Vol. 24, No. 4, 08.2013, p. 1369-1381.

Research output: Contribution to journalArticle

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